Domes Robert, Domes Christian, Albert Christian R, Bringmann Gerhard, Popp Jürgen, Frosch Torsten
Leibniz Institute of Photonic Technology, Jena, Germany.
Phys Chem Chem Phys. 2017 Nov 15;19(44):29918-29926. doi: 10.1039/c7cp05415g.
Promising new antimalarial agents were investigated using FT-NIR and deep-UV resonance Raman spectroscopy. The Raman spectra of the seven arylisoquinolines (AIQ) were calculated with the help of density functional theory (DFT). Very good agreement with the experimental data was achieved and a convincing mode assignment was performed with the help of the calculated potential energy distribution (PED). For the non-resonant Raman spectra the most prominent bands were assigned to ν(C[double bond, length as m-dash]C) stretching modes of the isoquinoline system. To differentiate between substances with similar structures, deep-UV resonance Raman spectra were recorded. Raman bands in the range between 1250 and 1210 cm were assigned to ν(C[double bond, length as m-dash]C) stretching vibrations in combination with δ(HCC) deformation vibrations of the aryl rests. These vibrations of the aryl part of the molecules were selectively enhanced, which, thus, enabled the differentiation of similar active agents from each other. For λ = 257 nm excitation, strong ν(C[double bond, length as m-dash]C) vibrations of the isoquinoline (benzo-) part dominate the Raman spectrum in the range between 1685 and 1585 cm and for λ = 244 nm the Raman signals between 1430 and 1350 cm were enhanced and assigned to ν(C[double bond, length as m-dash]C) of the isoquinoline (pyridino-) system.
使用傅里叶变换近红外光谱（FT-NIR）和深紫外共振拉曼光谱对有前景的新型抗疟药物进行了研究。借助密度泛函理论（DFT）计算了七种芳基异喹啉（AIQ）的拉曼光谱。计算结果与实验数据取得了很好的一致性，并借助计算得到的势能分布（PED）进行了令人信服的模式归属。对于非共振拉曼光谱，最突出的谱带被归属为异喹啉体系的ν（C═C）伸缩振动模式。为了区分结构相似的物质，记录了深紫外共振拉曼光谱。1250至1210 cm范围内的拉曼谱带被归属为ν（C═C）伸缩振动与芳基部分的δ（HCC）变形振动的组合。分子芳基部分的这些振动被选择性增强，从而能够区分相似的活性剂。对于λ = 257 nm激发，异喹啉（苯并）部分的强ν（C═C）振动在1685至1585 cm范围内主导拉曼光谱，对于λ = 244 nm，1430至1350 cm之间的拉曼信号增强，并被归属为异喹啉（吡啶）体系的ν（C═C）。
